Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::AtomPairOverlap< O > Class Template Reference

This class computes a block of the overlap matrix for two atoms. The actual calculation is done by the GTOOverlapMatrixBlock class, here the blocks that need calculation are identified and scheduled for calculation. More...

#include <AtomPairOverlap.h>

Inheritance diagram for Scine::Sparrow::nddo::AtomPairOverlap< O >:
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Collaboration diagram for Scine::Sparrow::nddo::AtomPairOverlap< O >:
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Public Types

using Value3D = Utils::AutomaticDifferentiation::Value3DType< O >
 

Public Member Functions

Eigen::Matrix< Value3D,
Eigen::Dynamic, Eigen::Dynamic > 		getMatrixBlock (const Utils::AtomicGtos &pA, const Utils::AtomicGtos &pB, Eigen::Vector3d Rab) const
 

Detailed Description

template<Utils::DerivativeOrder O>
class Scine::Sparrow::nddo::AtomPairOverlap< O >

This class computes a block of the overlap matrix for two atoms. The actual calculation is done by the GTOOverlapMatrixBlock class, here the blocks that need calculation are identified and scheduled for calculation.

The documentation for this class was generated from the following files: